2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine

C45H29N3OS — CID 170367958

IUPAC2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
SMILESC1=CCCC(c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c(c4)oc4ccccc45)cccc3-c3cccc4sc5ccccc5c34)n2)=C1
InChIInChI=1S/C45H29N3OS/c1-3-13-28(14-4-1)43-46-44(29-15-5-2-6-16-29)48-45(47-43)42-31(30-25-26-33-32-17-7-9-22-37(32)49-38(33)27-30)19-11-20-35(42)34-21-12-24-40-41(34)36-18-8-10-23-39(36)50-40/h1-5,7-15,17-27H,6,16H2
InChIKeyHDJLCOXGWHIHKJ-UHFFFAOYSA-N
MW659.81 g/mol
LogP12.54
Rot. Bonds5

About 2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine

2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine (PubChem CID 170367958) has the molecular formula C45H29N3OS and a molecular weight of 659.81 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
PubChem CID170367958
Molecular FormulaC45H29N3OS
Molecular Weight659.81 g/mol
Exact Mass659.20
IUPAC Name2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
SMILESC1=CCCC(c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c(c4)oc4ccccc45)cccc3-c3cccc4sc5ccccc5c34)n2)=C1
InChIInChI=1S/C45H29N3OS/c1-3-13-28(14-4-1)43-46-44(29-15-5-2-6-16-29)48-45(47-43)42-31(30-25-26-33-32-17-7-9-22-37(32)49-38(33)27-30)19-11-20-35(42)34-21-12-24-40-41(34)36-18-8-10-23-39(36)50-40/h1-5,7-15,17-27H,6,16H2
InChIKeyHDJLCOXGWHIHKJ-UHFFFAOYSA-N
XLogP12.54
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzofuran-2-yl-4-(2-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166743290
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[8-[2-[3-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134198719
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 167008116
2-(2-dibenzofuran-4-yl-6-dibenzothiophen-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402570
2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 130439927
2-dibenzothiophen-1-yl-4-phenyl-6-(9-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407677
2-(3-dibenzofuran-3-yl-5-dibenzothiophen-1-ylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163547459
2-dibenzofuran-3-yl-4-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 170192548
2-(9-dibenzofuran-3-yldibenzofuran-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 167007548
2-dibenzofuran-3-yl-4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 171414981
2-dibenzofuran-3-yl-4-[8-(2-dibenzothiophen-2-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 170192686

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine (CID 170367958) is 2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine is C1=CCCC(c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c(c4)oc4ccccc45)cccc3-c3cccc4sc5ccccc5c34)n2)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is HDJLCOXGWHIHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3OS/c1-3-13-28(14-4-1)43-46-44(29-15-5-2-6-16-29)48-45(47-43)42-31(30-25-26-33-32-17-7-9-22-37(32)49-38(33)27-30)19-11-20-35(42)34-21-12-24-40-41(34)36-18-8-10-23-39(36)50-40/h1-5,7-15,17-27H,6,16H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine?
2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 659.81 g/mol, XLogP of 12.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170367958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).